1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea

C14H23N5S2 — CID 8618167

IUPAC1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)NCCN(C)C)cc1C
InChIInChI=1S/C14H23N5S2/c1-10-5-6-12(9-11(10)2)16-14(21)18-17-13(20)15-7-8-19(3)4/h5-6,9H,7-8H2,1-4H3,(H2,15,17,20)(H2,16,18,21)
InChIKeyLXKOONCRZBIBGT-UHFFFAOYSA-N
MW325.51 g/mol
LogP1.53
Rot. Bonds4

About 1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea

1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea (PubChem CID 8618167) has the molecular formula C14H23N5S2 and a molecular weight of 325.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
PubChem CID8618167
Molecular FormulaC14H23N5S2
Molecular Weight325.51 g/mol
Exact Mass325.14
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
SMILESCc1ccc(NC(=S)NNC(=S)NCCN(C)C)cc1C
InChIInChI=1S/C14H23N5S2/c1-10-5-6-12(9-11(10)2)16-14(21)18-17-13(20)15-7-8-19(3)4/h5-6,9H,7-8H2,1-4H3,(H2,15,17,20)(H2,16,18,21)
InChIKeyLXKOONCRZBIBGT-UHFFFAOYSA-N
XLogP1.53
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.51
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-[2-(dimethylamino)ethyl]-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8659006
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
1-benzyl-3-(3,4-dimethylphenyl)-1-[2-[(3,4-dimethylphenyl)carbamothioylamino]ethyl]thiourea
CID 2473173
1-[3-[benzyl(methyl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 8600302
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-[[4-(dimethylamino)phenyl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 3859417
1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668618
1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618159
1-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea (CID 8618167) is 1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea is Cc1ccc(NC(=S)NNC(=S)NCCN(C)C)cc1C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
The InChIKey is LXKOONCRZBIBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5S2/c1-10-5-6-12(9-11(10)2)16-14(21)18-17-13(20)15-7-8-19(3)4/h5-6,9H,7-8H2,1-4H3,(H2,15,17,20)(H2,16,18,21).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea?
1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea has a molecular weight of 325.51 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 8618167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).