1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C13H17Cl2N3OS — CID 9175980

IUPAC1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C(/C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2N3OS/c1-8(7-19-3)16-13(20)18-17-9(2)10-4-5-11(14)12(15)6-10/h4-6,8H,7H2,1-3H3,(H2,16,18,20)/b17-9-/t8-/m0/s1
InChIKeyHPCXXWPWRLITAS-KNZYWQTRSA-N
MW334.27 g/mol
LogP3.22
Rot. Bonds5

About 1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9175980) has the molecular formula C13H17Cl2N3OS and a molecular weight of 334.27 g/mol. Its IUPAC name is 1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9175980
Molecular FormulaC13H17Cl2N3OS
Molecular Weight334.27 g/mol
Exact Mass333.05
IUPAC Name1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C(/C)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2N3OS/c1-8(7-19-3)16-13(20)18-17-9(2)10-4-5-11(14)12(15)6-10/h4-6,8H,7H2,1-3H3,(H2,16,18,20)/b17-9-/t8-/m0/s1
InChIKeyHPCXXWPWRLITAS-KNZYWQTRSA-N
XLogP3.22
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-1-(4-iodophenyl)ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175613
1-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176051
1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175665
2-[4-[(Z)-N-[[(2S)-1-methoxypropan-2-yl]carbamothioylamino]-C-methylcarbonimidoyl]phenoxy]-N,N-dimethylacetamide
CID 9175654
1-[(E)-1-(3,4-dichlorophenyl)ethylideneamino]-3-(3-trimethylsilylpropyl)thiourea
CID 177402804
1-[1-(3,4-dichlorophenyl)ethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3441173
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-propan-2-ylthiourea
CID 4041828
N,N'-bis[1-(3,4-dichlorophenyl)ethylideneamino]butanediamide
CID 3636545
1-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175722
1-[1-(1,2-dihydroacenaphthylen-5-yl)ethylideneamino]-3-(1-methoxypropan-2-yl)thiourea
CID 126816390
[(E)-1-(3,4-dichlorophenyl)ethylideneamino]urea
CID 5495611
1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175874

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9175980) is 1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)N/N=C(/C)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is HPCXXWPWRLITAS-KNZYWQTRSA-N. The full InChI is InChI=1S/C13H17Cl2N3OS/c1-8(7-19-3)16-13(20)18-17-9(2)10-4-5-11(14)12(15)6-10/h4-6,8H,7H2,1-3H3,(H2,16,18,20)/b17-9-/t8-/m0/s1.
What are the key properties of 1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 334.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9175980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).