1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea

C18H22N4S2 — CID 2422712

IUPAC1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=S)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H22N4S2/c1-11-5-12(2)8-15(7-11)19-17(23)21-22-18(24)20-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyWWKANLAFKTXHJX-UHFFFAOYSA-N
MW358.54 g/mol
LogP4.11
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea

1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea (PubChem CID 2422712) has the molecular formula C18H22N4S2 and a molecular weight of 358.54 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
PubChem CID2422712
Molecular FormulaC18H22N4S2
Molecular Weight358.54 g/mol
Exact Mass358.13
IUPAC Name1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
SMILESCc1cc(C)cc(NC(=S)NNC(=S)Nc2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H22N4S2/c1-11-5-12(2)8-15(7-11)19-17(23)21-22-18(24)20-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyWWKANLAFKTXHJX-UHFFFAOYSA-N
XLogP4.11
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 54.11
H-Bond Donors ≤ 54
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-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
CID 8655074
1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
CID 8620651
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
4-[2-[(3,5-dimethylphenyl)carbamothioyl]hydrazinyl]benzenesulfonic acid
CID 101396190
1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
CID 2171398
1-(3,5-dimethylphenyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8001030
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,5-dimethylphenyl)thiourea
CID 4507102
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea (CID 2422712) is 1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea is Cc1cc(C)cc(NC(=S)NNC(=S)Nc2cc(C)cc(C)c2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea?
The InChIKey is WWKANLAFKTXHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S2/c1-11-5-12(2)8-15(7-11)19-17(23)21-22-18(24)20-16-9-13(3)6-14(4)10-16/h5-10H,1-4H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea?
1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea has a molecular weight of 358.54 g/mol, XLogP of 4.11, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 2422712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).