1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea

C14H16ClN5S2 — CID 135612521

IUPAC1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIInChI=1S/C14H16ClN5S2/c1-9(2)17-13(21)20-16-8-11-12(15)19-14(22-11)18-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,19)(H2,17,20,21)/b16-8+
InChIKeyUJSMDEHNVRBDNP-LZYBPNLTSA-N
MW353.90 g/mol
LogP3.75
Rot. Bonds5

About 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea

1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 135612521) has the molecular formula C14H16ClN5S2 and a molecular weight of 353.90 g/mol. Its IUPAC name is 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID135612521
Molecular FormulaC14H16ClN5S2
Molecular Weight353.90 g/mol
Exact Mass353.05
IUPAC Name1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIInChI=1S/C14H16ClN5S2/c1-9(2)17-13(21)20-16-8-11-12(15)19-14(22-11)18-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,19)(H2,17,20,21)/b16-8+
InChIKeyUJSMDEHNVRBDNP-LZYBPNLTSA-N
XLogP3.75
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 53.75
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

1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-(3-ethoxypropyl)thiourea
CID 135817730
2-anilino-N-[(E)-[4-chloro-2-(4-methylanilino)-1,3-thiazol-5-yl]methylideneamino]acetamide
CID 135730941
N-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-2-hydroxybenzamide
CID 135730529
N'-[(E)-[4-chloro-2-(2-chloroanilino)-1,3-thiazol-5-yl]methylideneamino]-N-propan-2-yloxamide
CID 135575856
4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine
CID 135576309
N-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-2-(2-cyanophenoxy)acetamide
CID 135763398
4-chloro-N-(4-methylphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine
CID 135824301
N-[(E)-[4-chloro-2-(2-methylanilino)-1,3-thiazol-5-yl]methylideneamino]furan-2-carboxamide
CID 135795534
3-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 135591109
4-chloro-5-[(E)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 135795487
tert-butyl N-[(E)-[4-chloro-2-(2-methoxyanilino)-1,3-thiazol-5-yl]methylideneamino]carbamate
CID 135795523
4-chloro-N-(4-methoxyphenyl)-5-[(E)-1,2,4-triazol-4-yliminomethyl]-1,3-thiazol-2-amine
CID 135819420

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea (CID 135612521) is 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea is CC(C)NC(=S)N/N=C/c1sc(Nc2ccccc2)nc1Cl.
What is the InChIKey of 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is UJSMDEHNVRBDNP-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H16ClN5S2/c1-9(2)17-13(21)20-16-8-11-12(15)19-14(22-11)18-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,19)(H2,17,20,21)/b16-8+.
What are the key properties of 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea?
1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 353.90 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-anilino-4-chloro-1,3-thiazol-5-yl)methylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 135612521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).