(3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea

C22H29N7O2S — CID 17090943

IUPAC(3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)NC2CCCC2)N2CCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C22H29N7O2S/c1-15-14-16(2)24-20(23-15)26-21(27-22(32)25-17-6-3-4-7-17)29-11-9-28(10-12-29)19(30)18-8-5-13-31-18/h5,8,13-14,17H,3-4,6-7,9-12H2,1-2H3,(H2,23,24,25,26,27,32)
InChIKeyJXWOHZVICJZGLX-UHFFFAOYSA-N
MW455.59 g/mol
LogP2.73
Rot. Bonds3

About (3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea

(3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea (PubChem CID 17090943) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is (3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea.

Molecular Properties

Compound Name(3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
PubChem CID17090943
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC Name(3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
SMILESCc1cc(C)nc(N/C(=N/C(=S)NC2CCCC2)N2CCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C22H29N7O2S/c1-15-14-16(2)24-20(23-15)26-21(27-22(32)25-17-6-3-4-7-17)29-11-9-28(10-12-29)19(30)18-8-5-13-31-18/h5,8,13-14,17H,3-4,6-7,9-12H2,1-2H3,(H2,23,24,25,26,27,32)
InChIKeyJXWOHZVICJZGLX-UHFFFAOYSA-N
XLogP2.73
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-(4-acetylphenyl)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea
CID 17090941
[4-[2-(cyclohexylamino)-6-methylpyrimidine-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109322670
[4-[2-(cycloheptylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112923752
N-cyclobutyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119153283
[4-[2-(cyclopropylamino)-6-methylpyrimidine-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109319711
N-cyclobutyl-N'-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119153276
N-cycloheptyl-2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 108530988
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 3433092
[4-[2-(tert-butylamino)-6-methylpyrimidine-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 109332113
furan-2-yl-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]piperidin-1-yl]methanone
CID 18150145
1-[(Z)-N-(4,6-dimethylpyrimidin-2-yl)-C-[4-(furan-2-carbonyl)piperazin-1-yl]carbonimidoyl]-3-(4-methylphenyl)urea
CID 135771540
[2-(cyclopentylamino)-4-pyridinyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 109166110

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea?
The IUPAC name of (3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea (CID 17090943) is (3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea.
What is the SMILES notation for (3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea?
The canonical SMILES for (3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea is Cc1cc(C)nc(N/C(=N/C(=S)NC2CCCC2)N2CCN(C(=O)c3ccco3)CC2)n1.
What is the InChIKey of (3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea?
The InChIKey is JXWOHZVICJZGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-15-14-16(2)24-20(23-15)26-21(27-22(32)25-17-6-3-4-7-17)29-11-9-28(10-12-29)19(30)18-8-5-13-31-18/h5,8,13-14,17H,3-4,6-7,9-12H2,1-2H3,(H2,23,24,25,26,27,32).
What are the key properties of (3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea?
(3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea has a molecular weight of 455.59 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-cyclopentyl-3-[[(4,6-dimethylpyrimidin-2-yl)amino]-[4-(furan-2-carbonyl)piperazin-1-yl]methylidene]thiourea is sourced from PubChem (CID 17090943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).