1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea

C10H11N3OS2 — CID 3769571

IUPAC1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea
SMILESCOc1ccc(C=NC(=S)NC(N)=S)cc1
InChIInChI=1S/C10H11N3OS2/c1-14-8-4-2-7(3-5-8)6-12-10(16)13-9(11)15/h2-6H,1H3,(H3,11,13,15,16)
InChIKeyKERVEVXGGVUPSH-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.23
Rot. Bonds2

About 1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea

1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea (PubChem CID 3769571) has the molecular formula C10H11N3OS2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea.

Molecular Properties

Compound Name1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea
PubChem CID3769571
Molecular FormulaC10H11N3OS2
Molecular Weight253.35 g/mol
Exact Mass253.03
IUPAC Name1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea
SMILESCOc1ccc(C=NC(=S)NC(N)=S)cc1
InChIInChI=1S/C10H11N3OS2/c1-14-8-4-2-7(3-5-8)6-12-10(16)13-9(11)15/h2-6H,1H3,(H3,11,13,15,16)
InChIKeyKERVEVXGGVUPSH-UHFFFAOYSA-N
XLogP1.23
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-amino-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2728543
N-carbamothioyl-4-methoxybenzamide
CID 14007083
[(Z)-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]amino]thiourea
CID 93084415
(E)-N-carbamothioyl-2-cyano-3-(4-methoxyphenyl)prop-2-enamide
CID 15257743
N'-[(4-methoxyphenyl)methylideneamino]oxamide
CID 2590460
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623
(Z)-1-(4-methoxyphenyl)-N-oxidomethanimine
CID 11389669
N-methoxy-1-(4-methoxyphenyl)methanimine
CID 520640
1-(dihydroxyamino)-2-[(4-methoxyphenyl)methylideneamino]guanidine
CID 3802912
methyl 2-[(4-methoxyphenyl)methylideneamino]propanoate
CID 13240768

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea?
The IUPAC name of 1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea (CID 3769571) is 1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea.
What is the SMILES notation for 1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea?
The canonical SMILES for 1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea is COc1ccc(C=NC(=S)NC(N)=S)cc1.
What is the InChIKey of 1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea?
The InChIKey is KERVEVXGGVUPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS2/c1-14-8-4-2-7(3-5-8)6-12-10(16)13-9(11)15/h2-6H,1H3,(H3,11,13,15,16).
What are the key properties of 1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea?
1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea has a molecular weight of 253.35 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-[(4-methoxyphenyl)methylidene]thiourea is sourced from PubChem (CID 3769571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).