1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C16H26N4OS — CID 9147193

IUPAC1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(/C=N\NC(=S)NC[C@@H]2CCCO2)c(C)n1C(C)C
InChIInChI=1S/C16H26N4OS/c1-11(2)20-12(3)8-14(13(20)4)9-18-19-16(22)17-10-15-6-5-7-21-15/h8-9,11,15H,5-7,10H2,1-4H3,(H2,17,19,22)/b18-9-/t15-/m0/s1
InChIKeyBDPHBMPZNYZRGW-QJVAEYLJSA-N
MW322.48 g/mol
LogP2.66
Rot. Bonds5

About 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9147193) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9147193
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(/C=N\NC(=S)NC[C@@H]2CCCO2)c(C)n1C(C)C
InChIInChI=1S/C16H26N4OS/c1-11(2)20-12(3)8-14(13(20)4)9-18-19-16(22)17-10-15-6-5-7-21-15/h8-9,11,15H,5-7,10H2,1-4H3,(H2,17,19,22)/b18-9-/t15-/m0/s1
InChIKeyBDPHBMPZNYZRGW-QJVAEYLJSA-N
XLogP2.66
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8014648
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4563993
1-[(Z)-(4-bromothiophen-2-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409749
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6926234
1-[(E)-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 16556177
1-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135933860
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9147193) is 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cc(/C=N\NC(=S)NC[C@@H]2CCCO2)c(C)n1C(C)C.
What is the InChIKey of 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is BDPHBMPZNYZRGW-QJVAEYLJSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-11(2)20-12(3)8-14(13(20)4)9-18-19-16(22)17-10-15-6-5-7-21-15/h8-9,11,15H,5-7,10H2,1-4H3,(H2,17,19,22)/b18-9-/t15-/m0/s1.
What are the key properties of 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 322.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9147193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).