1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea

C9H12ClN5O2S — CID 4160329

IUPAC1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NNC(=S)NN
InChIInChI=1S/C9H12ClN5O2S/c1-17-7-3-2-5(10)4-6(7)12-8(16)14-15-9(18)13-11/h2-4H,11H2,1H3,(H2,12,14,16)(H2,13,15,18)
InChIKeyMFZGUQQIIBNGTC-UHFFFAOYSA-N
MW289.75 g/mol
LogP0.72
Rot. Bonds2

About 1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea

1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea (PubChem CID 4160329) has the molecular formula C9H12ClN5O2S and a molecular weight of 289.75 g/mol. Its IUPAC name is 1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea
PubChem CID4160329
Molecular FormulaC9H12ClN5O2S
Molecular Weight289.75 g/mol
Exact Mass289.04
IUPAC Name1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NNC(=S)NN
InChIInChI=1S/C9H12ClN5O2S/c1-17-7-3-2-5(10)4-6(7)12-8(16)14-15-9(18)13-11/h2-4H,11H2,1H3,(H2,12,14,16)(H2,13,15,18)
InChIKeyMFZGUQQIIBNGTC-UHFFFAOYSA-N
XLogP0.72
TPSA100.44 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
CID 17378277
1-(5-chloro-2-methoxyphenyl)-3-[(4-hydroxybenzoyl)amino]urea
CID 4157559
1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
CID 146579436
1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 2211471
3-(5-chloro-2-methoxyanilino)-2-methyl-3-oxopropanoic acid
CID 83550581
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
CID 119262144
1-(5-chloro-2-methoxyphenyl)-3-prop-1-en-2-ylurea
CID 108910159
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604
1-(carbamothioylamino)-3-(2-methoxy-5-methylphenyl)urea
CID 44725083
(5-chloro-2-methoxyphenyl)hydrazine;oxalic acid
CID 175007834
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935

Frequently Asked Questions

What is the IUPAC name of 1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea?
The IUPAC name of 1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea (CID 4160329) is 1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea.
What is the SMILES notation for 1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea?
The canonical SMILES for 1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea is COc1ccc(Cl)cc1NC(=O)NNC(=S)NN.
What is the InChIKey of 1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea?
The InChIKey is MFZGUQQIIBNGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2S/c1-17-7-3-2-5(10)4-6(7)12-8(16)14-15-9(18)13-11/h2-4H,11H2,1H3,(H2,12,14,16)(H2,13,15,18).
What are the key properties of 1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea?
1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea has a molecular weight of 289.75 g/mol, XLogP of 0.72, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminocarbamothioylamino)-3-(5-chloro-2-methoxyphenyl)urea is sourced from PubChem (CID 4160329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).