1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea

C20H23N5OS — CID 135399028

IUPAC1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H23N5OS/c1-2-11-21-19(27)25-24-18-22-16-14-8-4-3-7-13(14)12-20(9-5-6-10-20)15(16)17(26)23-18/h2-4,7-8H,1,5-6,9-12H2,(H2,21,25,27)(H2,22,23,24,26)
InChIKeyRNEWXADXYFIRSO-UHFFFAOYSA-N
MW381.51 g/mol
LogP2.78
Rot. Bonds4

About 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea

1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea (PubChem CID 135399028) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea
PubChem CID135399028
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C20H23N5OS/c1-2-11-21-19(27)25-24-18-22-16-14-8-4-3-7-13(14)12-20(9-5-6-10-20)15(16)17(26)23-18/h2-4,7-8H,1,5-6,9-12H2,(H2,21,25,27)(H2,22,23,24,26)
InChIKeyRNEWXADXYFIRSO-UHFFFAOYSA-N
XLogP2.78
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-hydrazinyl-5-methyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 135415731
5,5-Diethyl-2-hydrazinyl-1,6-dihydrobenzo[h]quinazolin-4-one
CID 135496455
2-Hydrazinyl-5,5-dimethyl-1,6-dihydrobenzo[h]quinazolin-4-one
CID 135466692
N-allyl-2-(4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)hydrazinecarbothioamide
CID 135444524
1-Benzyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclohexane]-2-yl)amino]thiourea;ethanol
CID 135517085
1-Cyclohexyl-3-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]thiourea;ethanol
CID 135541143
9-(methylthio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one
CID 944649
6-ethyl-9-mercapto-6-methyl-5,6-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(12H)-one
CID 2967407
6,6-dimethyl-9-sulfanyl-6,12-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one
CID 753845
3-benzyl-5,5-diethyl-2-hydrazinyl-6H-benzo[h]quinazolin-4-one
CID 1355800
6,6-diethyl-9-sulfanyl-6,12-dihydrobenzo[h][1,2,4]triazolo[3,4-b]quinazolin-7(5H)-one
CID 753844
2-Hydrazinyl-3,6-dihydrospiro[benzo[H]quinazoline-5,1'-cyclohexan]-4-one
CID 135411690

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea (CID 135399028) is 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea?
The InChIKey is RNEWXADXYFIRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-2-11-21-19(27)25-24-18-22-16-14-8-4-3-7-13(14)12-20(9-5-6-10-20)15(16)17(26)23-18/h2-4,7-8H,1,5-6,9-12H2,(H2,21,25,27)(H2,22,23,24,26).
What are the key properties of 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea?
1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea has a molecular weight of 381.51 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxospiro[3,6-dihydrobenzo[h]quinazoline-5,1'-cyclopentane]-2-yl)amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 135399028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).