1-[methyl(propan-2-yl)amino]-3-phenylthiourea

C11H17N3S — CID 3143320

IUPAC1-[methyl(propan-2-yl)amino]-3-phenylthiourea
SMILESCC(C)N(C)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H17N3S/c1-9(2)14(3)13-11(15)12-10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,12,13,15)
InChIKeyHOKRNNUUNHOQRE-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.23
Rot. Bonds3

About 1-[methyl(propan-2-yl)amino]-3-phenylthiourea

1-[methyl(propan-2-yl)amino]-3-phenylthiourea (PubChem CID 3143320) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-[methyl(propan-2-yl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[methyl(propan-2-yl)amino]-3-phenylthiourea
PubChem CID3143320
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name1-[methyl(propan-2-yl)amino]-3-phenylthiourea
SMILESCC(C)N(C)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H17N3S/c1-9(2)14(3)13-11(15)12-10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,12,13,15)
InChIKeyHOKRNNUUNHOQRE-UHFFFAOYSA-N
XLogP2.23
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
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

Phenylthiourea
CID 676454
1-Allyl-3-phenyl-2-thiourea
CID 1549745
Hydrazinecarbothioamide, N-phenyl-
CID 730679
1-Methyl-3-phenylthiourea
CID 698294
Thiourea, N-ethyl-N-phenyl-
CID 825369
1-Methyl-1-phenylthiourea
CID 723631
1-(p-(Dimethylamino)phenyl)thiourea
CID 2758514
1-Phenyl-3-propyl-2-thiourea
CID 2760408
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
N1-ethyl-2-phenylhydrazine-1-carbothioamide
CID 2731067
3-Butyl-1-phenylthiourea
CID 3034183
4-(2,4-Difluorophenyl)-3-thiosemicarbazide
CID 676451

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(propan-2-yl)amino]-3-phenylthiourea?
The IUPAC name of 1-[methyl(propan-2-yl)amino]-3-phenylthiourea (CID 3143320) is 1-[methyl(propan-2-yl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[methyl(propan-2-yl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[methyl(propan-2-yl)amino]-3-phenylthiourea is CC(C)N(C)NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[methyl(propan-2-yl)amino]-3-phenylthiourea?
The InChIKey is HOKRNNUUNHOQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-9(2)14(3)13-11(15)12-10-7-5-4-6-8-10/h4-9H,1-3H3,(H2,12,13,15).
What are the key properties of 1-[methyl(propan-2-yl)amino]-3-phenylthiourea?
1-[methyl(propan-2-yl)amino]-3-phenylthiourea has a molecular weight of 223.34 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(propan-2-yl)amino]-3-phenylthiourea is sourced from PubChem (CID 3143320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).