1-[2-(carbamothioylamino)phenyl]-1-methylthiourea

C9H12N4S2 — CID 141368736

IUPAC1-[2-(carbamothioylamino)phenyl]-1-methylthiourea
SMILESCN(C(N)=S)c1ccccc1NC(N)=S
InChIInChI=1S/C9H12N4S2/c1-13(9(11)15)7-5-3-2-4-6(7)12-8(10)14/h2-5H,1H3,(H2,11,15)(H3,10,12,14)
InChIKeyNSJHWJFIODELEP-UHFFFAOYSA-N
MW240.36 g/mol
LogP1.02
Rot. Bonds2

About 1-[2-(carbamothioylamino)phenyl]-1-methylthiourea

1-[2-(carbamothioylamino)phenyl]-1-methylthiourea (PubChem CID 141368736) has the molecular formula C9H12N4S2 and a molecular weight of 240.36 g/mol. Its IUPAC name is 1-[2-(carbamothioylamino)phenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[2-(carbamothioylamino)phenyl]-1-methylthiourea
PubChem CID141368736
Molecular FormulaC9H12N4S2
Molecular Weight240.36 g/mol
Exact Mass240.05
IUPAC Name1-[2-(carbamothioylamino)phenyl]-1-methylthiourea
SMILESCN(C(N)=S)c1ccccc1NC(N)=S
InChIInChI=1S/C9H12N4S2/c1-13(9(11)15)7-5-3-2-4-6(7)12-8(10)14/h2-5H,1H3,(H2,11,15)(H3,10,12,14)
InChIKeyNSJHWJFIODELEP-UHFFFAOYSA-N
XLogP1.02
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.36
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
[2-(methylamino)phenyl]thiourea
CID 91755766
N-[[2-[acetylcarbamothioyl(methyl)amino]phenyl]carbamothioyl]acetamide
CID 163627003
[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
1,1,3-trimethyl-3-[2-(methylamino)phenyl]thiourea
CID 54120941
[2-(2-methylphenyl)phenyl]thiourea
CID 15175535
(2-propanoylphenyl)thiourea
CID 169357022
(2-isothiocyanatophenyl)thiourea
CID 88656762
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
[2-(4-methylpiperazin-1-yl)phenyl]thiourea
CID 4275618
methyl (2S)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
CID 99801098
methyl (2R)-2-[[2-(dimethylamino)phenyl]carbamoyl]butanoate
CID 99801099

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamothioylamino)phenyl]-1-methylthiourea?
The IUPAC name of 1-[2-(carbamothioylamino)phenyl]-1-methylthiourea (CID 141368736) is 1-[2-(carbamothioylamino)phenyl]-1-methylthiourea.
What is the SMILES notation for 1-[2-(carbamothioylamino)phenyl]-1-methylthiourea?
The canonical SMILES for 1-[2-(carbamothioylamino)phenyl]-1-methylthiourea is CN(C(N)=S)c1ccccc1NC(N)=S.
What is the InChIKey of 1-[2-(carbamothioylamino)phenyl]-1-methylthiourea?
The InChIKey is NSJHWJFIODELEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S2/c1-13(9(11)15)7-5-3-2-4-6(7)12-8(10)14/h2-5H,1H3,(H2,11,15)(H3,10,12,14).
What are the key properties of 1-[2-(carbamothioylamino)phenyl]-1-methylthiourea?
1-[2-(carbamothioylamino)phenyl]-1-methylthiourea has a molecular weight of 240.36 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(carbamothioylamino)phenyl]-1-methylthiourea is sourced from PubChem (CID 141368736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).