1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea

C15H21N5S2 — CID 9212018

IUPAC1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea
SMILESCC[C@@H]1CN=C(Nc2ccc(/C(C)=N\NC(=S)NC)cc2)S1
InChIInChI=1S/C15H21N5S2/c1-4-13-9-17-15(22-13)18-12-7-5-11(6-8-12)10(2)19-20-14(21)16-3/h5-8,13H,4,9H2,1-3H3,(H,17,18)(H2,16,20,21)/b19-10-/t13-/m1/s1
InChIKeyKIVZQJOZEMBFPF-XTBHVRTMSA-N
MW335.50 g/mol
LogP2.80
Rot. Bonds4

About 1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea

1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea (PubChem CID 9212018) has the molecular formula C15H21N5S2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea
PubChem CID9212018
Molecular FormulaC15H21N5S2
Molecular Weight335.50 g/mol
Exact Mass335.12
IUPAC Name1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea
SMILESCC[C@@H]1CN=C(Nc2ccc(/C(C)=N\NC(=S)NC)cc2)S1
InChIInChI=1S/C15H21N5S2/c1-4-13-9-17-15(22-13)18-12-7-5-11(6-8-12)10(2)19-20-14(21)16-3/h5-8,13H,4,9H2,1-3H3,(H,17,18)(H2,16,20,21)/b19-10-/t13-/m1/s1
InChIKeyKIVZQJOZEMBFPF-XTBHVRTMSA-N
XLogP2.80
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide
CID 9194768
ethyl N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]carbamate
CID 9211812
4-[(2Z)-2-[1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylidene]hydrazinyl]benzoic acid
CID 9194583
N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 9215333
N-[(Z)-1-[4-[[(5S)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-hydroxybenzamide
CID 9234504
N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9231822
1-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]-3-methylthiourea
CID 95764614
1-[1-(4-cyanophenyl)ethylideneamino]-3-methylthiourea
CID 4536463
1-[4-[[(5R)-5-methyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 7084301
1-methyl-3-[(E)-1-[3-[(E)-C-methyl-N-(methylcarbamothioylamino)carbonimidoyl]phenyl]ethylideneamino]thiourea
CID 139163904
5-ethyl-N-(2,3,5,6-tetrafluorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107645457
N-(3-ethoxyphenyl)-5-ethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 113492430

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea (CID 9212018) is 1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea is CC[C@@H]1CN=C(Nc2ccc(/C(C)=N\NC(=S)NC)cc2)S1.
What is the InChIKey of 1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea?
The InChIKey is KIVZQJOZEMBFPF-XTBHVRTMSA-N. The full InChI is InChI=1S/C15H21N5S2/c1-4-13-9-17-15(22-13)18-12-7-5-11(6-8-12)10(2)19-20-14(21)16-3/h5-8,13H,4,9H2,1-3H3,(H,17,18)(H2,16,20,21)/b19-10-/t13-/m1/s1.
What are the key properties of 1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea?
1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea has a molecular weight of 335.50 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-3-methylthiourea is sourced from PubChem (CID 9212018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).