[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea

C15H18N4S — CID 5415234

IUPAC[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cccc(-n2c(C)cc(/C=N\NC(N)=S)c2C)c1
InChIInChI=1S/C15H18N4S/c1-10-5-4-6-14(7-10)19-11(2)8-13(12(19)3)9-17-18-15(16)20/h4-9H,1-3H3,(H3,16,18,20)/b17-9-
InChIKeyRHWDDZXJHUIEOE-MFOYZWKCSA-N
MW286.40 g/mol
LogP2.57
Rot. Bonds3

About [(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea

[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea (PubChem CID 5415234) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is [(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
PubChem CID5415234
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cccc(-n2c(C)cc(/C=N\NC(N)=S)c2C)c1
InChIInChI=1S/C15H18N4S/c1-10-5-4-6-14(7-10)19-11(2)8-13(12(19)3)9-17-18-15(16)20/h4-9H,1-3H3,(H3,16,18,20)/b17-9-
InChIKeyRHWDDZXJHUIEOE-MFOYZWKCSA-N
XLogP2.57
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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

4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3992781
N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]furan-2-carboxamide
CID 878912
1-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-3-phenylthiourea
CID 963301
N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 92850621
2-benzylsulfanyl-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 94838517
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-2-(9H-fluoren-9-ylsulfanyl)acetamide
CID 3633291
[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 878182
2-[(2-bromophenyl)methylsulfanyl]-N-[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 92850704
[(Z)-[2-hydroxy-5-(3-methylphenyl)phenyl]methylideneamino]thiourea
CID 136657265
methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784
N-[(E)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]-1-(2-methoxyphenyl)methanamine
CID 17245847

Frequently Asked Questions

What is the IUPAC name of [(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea (CID 5415234) is [(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea is Cc1cccc(-n2c(C)cc(/C=N\NC(N)=S)c2C)c1.
What is the InChIKey of [(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea?
The InChIKey is RHWDDZXJHUIEOE-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H18N4S/c1-10-5-4-6-14(7-10)19-11(2)8-13(12(19)3)9-17-18-15(16)20/h4-9H,1-3H3,(H3,16,18,20)/b17-9-.
What are the key properties of [(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea?
[(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea has a molecular weight of 286.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 5415234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).