1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea

C14H11Cl2N3OS — CID 4198960

IUPAC1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea
SMILESO=C(NNC(=S)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2N3OS/c15-11-7-6-10(8-12(11)16)17-14(20)19-18-13(21)9-4-2-1-3-5-9/h1-8H,(H,18,21)(H2,17,19,20)
InChIKeyDRVKOSNMACPDFD-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.00
Rot. Bonds2

About 1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea

1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea (PubChem CID 4198960) has the molecular formula C14H11Cl2N3OS and a molecular weight of 340.24 g/mol. Its IUPAC name is 1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea
PubChem CID4198960
Molecular FormulaC14H11Cl2N3OS
Molecular Weight340.24 g/mol
Exact Mass339.00
IUPAC Name1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea
SMILESO=C(NNC(=S)c1ccccc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H11Cl2N3OS/c15-11-7-6-10(8-12(11)16)17-14(20)19-18-13(21)9-4-2-1-3-5-9/h1-8H,(H,18,21)(H2,17,19,20)
InChIKeyDRVKOSNMACPDFD-UHFFFAOYSA-N
XLogP4.00
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-[(3-methylbenzoyl)amino]urea
CID 4205800
1-(2-chloroanilino)-3-(3,4-dichlorophenyl)urea
CID 27165302
3-[(3,4-dichlorophenyl)carbamothioylamino]benzoic acid
CID 17381526
1-(3,4-dichlorophenyl)-3-(4-hydroxyphenyl)urea
CID 639709
1-carbamothioyl-3-(3,4-dichlorophenyl)urea
CID 134095672
3-(3,4-dichloroanilino)-1-phenylbut-2-en-1-one
CID 867749
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 61122804
1-[amino(phenyl)methylidene]-3-(3,4-dichlorophenyl)urea
CID 125466393
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3-chloro-4-hydroxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 64788304

Frequently Asked Questions

What is the IUPAC name of 1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea (CID 4198960) is 1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea is O=C(NNC(=S)c1ccccc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea?
The InChIKey is DRVKOSNMACPDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3OS/c15-11-7-6-10(8-12(11)16)17-14(20)19-18-13(21)9-4-2-1-3-5-9/h1-8H,(H,18,21)(H2,17,19,20).
What are the key properties of 1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea?
1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea has a molecular weight of 340.24 g/mol, XLogP of 4.00, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenecarbonothioylamino)-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 4198960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).