1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C15H21ClN4OS — CID 6926234

IUPAC1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCN(C)c1ccc(/C=N\NC(=S)NC[C@@H]2CCCO2)c(Cl)c1
InChIInChI=1S/C15H21ClN4OS/c1-20(2)12-6-5-11(14(16)8-12)9-18-19-15(22)17-10-13-4-3-7-21-13/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,17,19,22)/b18-9-/t13-/m0/s1
InChIKeyWRXGIUBDPJXMMM-OCTXWABXSA-N
MW340.88 g/mol
LogP2.38
Rot. Bonds5

About 1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 6926234) has the molecular formula C15H21ClN4OS and a molecular weight of 340.88 g/mol. Its IUPAC name is 1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID6926234
Molecular FormulaC15H21ClN4OS
Molecular Weight340.88 g/mol
Exact Mass340.11
IUPAC Name1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCN(C)c1ccc(/C=N\NC(=S)NC[C@@H]2CCCO2)c(Cl)c1
InChIInChI=1S/C15H21ClN4OS/c1-20(2)12-6-5-11(14(16)8-12)9-18-19-15(22)17-10-13-4-3-7-21-13/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,17,19,22)/b18-9-/t13-/m0/s1
InChIKeyWRXGIUBDPJXMMM-OCTXWABXSA-N
XLogP2.38
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 52.38
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'}

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Related Compounds

1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
1-[(E)-(5-bromo-2-fluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18272725
1-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9147193
1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733273
1-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411009
1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4563993
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135612617

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 6926234) is 1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CN(C)c1ccc(/C=N\NC(=S)NC[C@@H]2CCCO2)c(Cl)c1.
What is the InChIKey of 1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is WRXGIUBDPJXMMM-OCTXWABXSA-N. The full InChI is InChI=1S/C15H21ClN4OS/c1-20(2)12-6-5-11(14(16)8-12)9-18-19-15(22)17-10-13-4-3-7-21-13/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,17,19,22)/b18-9-/t13-/m0/s1.
What are the key properties of 1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 340.88 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 6926234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).