1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea

C14H22N4S2 — CID 163289921

IUPAC1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
SMILESCC(C)NC(=S)Nc1ccc(NC(=S)NC(C)C)cc1
InChIInChI=1S/C14H22N4S2/c1-9(2)15-13(19)17-11-5-7-12(8-6-11)18-14(20)16-10(3)4/h5-10H,1-4H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyIXKYQHSWTGQTFS-UHFFFAOYSA-N
MW310.49 g/mol
LogP3.08
Rot. Bonds4

About 1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea

1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea (PubChem CID 163289921) has the molecular formula C14H22N4S2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
PubChem CID163289921
Molecular FormulaC14H22N4S2
Molecular Weight310.49 g/mol
Exact Mass310.13
IUPAC Name1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
SMILESCC(C)NC(=S)Nc1ccc(NC(=S)NC(C)C)cc1
InChIInChI=1S/C14H22N4S2/c1-9(2)15-13(19)17-11-5-7-12(8-6-11)18-14(20)16-10(3)4/h5-10H,1-4H3,(H2,15,17,19)(H2,16,18,20)
InChIKeyIXKYQHSWTGQTFS-UHFFFAOYSA-N
XLogP3.08
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea
CID 167584913
1-propan-2-yl-3-(4-propoxyphenyl)thiourea
CID 113345148
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-propan-2-ylthiourea
CID 8616060
propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate
CID 8654493
1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine
CID 158562097
1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea
CID 155766811
N,N-diethyl-4-(propan-2-ylcarbamothioylamino)benzamide
CID 8684090
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
2-[(4-chlorophenyl)carbamothioylamino]propanoic acid
CID 87649515

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea?
The IUPAC name of 1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea (CID 163289921) is 1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea is CC(C)NC(=S)Nc1ccc(NC(=S)NC(C)C)cc1.
What is the InChIKey of 1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea?
The InChIKey is IXKYQHSWTGQTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S2/c1-9(2)15-13(19)17-11-5-7-12(8-6-11)18-14(20)16-10(3)4/h5-10H,1-4H3,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea?
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea has a molecular weight of 310.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea is sourced from PubChem (CID 163289921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).